5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one

C16H11N3O4 — CID 140984141

IUPAC5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one
SMILESO=C1C=CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccnc21
InChIInChI=1S/C16H11N3O4/c20-14-4-2-10-18(13-3-1-9-17-15(13)14)16(21)11-5-7-12(8-6-11)19(22)23/h1-9H,10H2
InChIKeyXRMKHADXPBYRGS-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.39
Rot. Bonds2

About 5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one

5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one (PubChem CID 140984141) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one.

Molecular Properties

Compound Name5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one
PubChem CID140984141
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one
SMILESO=C1C=CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccnc21
InChIInChI=1S/C16H11N3O4/c20-14-4-2-10-18(13-3-1-9-17-15(13)14)16(21)11-5-7-12(8-6-11)19(22)23/h1-9H,10H2
InChIKeyXRMKHADXPBYRGS-UHFFFAOYSA-N
XLogP2.39
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one?
The IUPAC name of 5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one (CID 140984141) is 5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one.
What is the SMILES notation for 5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one?
The canonical SMILES for 5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one is O=C1C=CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccnc21.
What is the InChIKey of 5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one?
The InChIKey is XRMKHADXPBYRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-14-4-2-10-18(13-3-1-9-17-15(13)14)16(21)11-5-7-12(8-6-11)19(22)23/h1-9H,10H2.
What are the key properties of 5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one?
5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one has a molecular weight of 309.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrobenzoyl)-6H-pyrido[3,2-b]azepin-9-one is sourced from PubChem (CID 140984141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).